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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C5H8 (1,2-Pentadiene)
1A' C1
1910171554
InChI=1S/C5H8/c1-3-5-4-2/h5H,1,4H2,2H3 INChIKey=LVMTVPFRTKXRPH-UHFFFAOYSA-N
MP2/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3881 |
0.4906 |
0.0001 |
|
1.3924 |
-0.4781 |
0.0000 |
| C2 |
1.4615 |
-1.0336 |
-0.0000 |
|
1.4522 |
1.0467 |
-0.0000 |
| C3 |
-0.0236 |
1.0337 |
0.0002 |
|
-0.0144 |
-1.0339 |
0.0002 |
| C4 |
-1.1065 |
0.2880 |
-0.0009 |
|
-1.1039 |
-0.2978 |
-0.0009 |
| C5 |
-2.1879 |
-0.4595 |
0.0003 |
|
-2.1920 |
0.4399 |
0.0003 |
| H6 |
1.9121 |
0.8904 |
-0.8774 |
|
1.9199 |
-0.8732 |
-0.8775 |
| H7 |
1.9120 |
0.8902 |
0.8777 |
|
1.9199 |
-0.8731 |
0.8776 |
| H8 |
0.9640 |
-1.4445 |
0.8826 |
|
0.9510 |
1.4530 |
0.8827 |
| H9 |
2.5021 |
-1.3694 |
0.0002 |
|
2.4897 |
1.3918 |
0.0002 |
| H10 |
0.9644 |
-1.4443 |
-0.8830 |
|
0.9514 |
1.4529 |
-0.8830 |
| H11 |
-0.1444 |
2.1170 |
0.0006 |
|
-0.1254 |
-2.1182 |
0.0006 |
| H12 |
-2.6489 |
-0.7766 |
0.9314 |
|
-2.6557 |
0.7528 |
0.9314 |
| H13 |
-2.6508 |
-0.7772 |
-0.9297 |
|
-2.6577 |
0.7534 |
-0.9296 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5260 |
1.5126 |
2.5028 |
3.7001 |
1.0974 |
1.0974 |
2.1687 |
2.1681 |
2.1687 |
2.2346 |
4.3325 |
4.3341 |
| C2 |
1.5260 |
| 2.5455 |
2.8882 |
3.6944 |
2.1621 |
2.1620 |
1.0934 |
1.0934 |
1.0934 |
3.5363 |
4.2225 |
4.2240 |
| C3 |
1.5126 |
2.5455 |
|
1.3148 |
2.6294 |
2.1302 |
2.1300 |
2.8099 |
3.4863 |
2.8101 |
1.0900 |
3.3221 |
3.3236 |
| C4 |
2.5028 |
2.8882 |
1.3148 |
|
1.3146 |
3.2004 |
3.2009 |
2.8406 |
3.9710 |
2.8403 |
2.0666 |
2.0932 |
2.0934 |
| C5 |
3.7001 |
3.6944 |
2.6294 |
1.3146 |
| 4.4048 |
4.4046 |
3.4181 |
4.7775 |
3.4187 |
3.2885 |
1.0863 |
1.0862 |
| H6 |
1.0974 |
2.1621 |
2.1302 |
3.2004 |
4.4048 |
| 1.7551 |
3.0738 |
2.4950 |
2.5196 |
2.5504 |
5.1820 |
4.8583 |
| H7 |
1.0974 |
2.1620 |
2.1300 |
3.2009 |
4.4046 |
1.7551 |
| 2.5198 |
2.4948 |
3.0737 |
2.5500 |
4.8562 |
5.1832 |
| H8 |
2.1687 |
1.0934 |
2.8099 |
2.8406 |
3.4181 |
3.0738 |
2.5198 |
| 1.7749 |
1.7657 |
3.8328 |
3.6744 |
4.0984 |
| H9 |
2.1681 |
1.0934 |
3.4863 |
3.9710 |
4.7775 |
2.4950 |
2.4948 |
1.7749 |
| 1.7748 |
4.3771 |
5.2680 |
5.2695 |
| H10 |
2.1687 |
1.0934 |
2.8101 |
2.8403 |
3.4187 |
2.5196 |
3.0737 |
1.7657 |
1.7748 |
| 3.8331 |
4.0980 |
3.6766 |
| H11 |
2.2346 |
3.5363 |
1.0900 |
2.0666 |
3.2885 |
2.5504 |
2.5500 |
3.8328 |
4.3771 |
3.8331 |
| 3.9385 |
3.9400 |
| H12 |
4.3325 |
4.2225 |
3.3221 |
2.0932 |
1.0863 |
5.1820 |
4.8562 |
3.6744 |
5.2680 |
4.0980 |
3.9385 |
| 1.8610 |
| H13 |
4.3341 |
4.2240 |
3.3236 |
2.0934 |
1.0862 |
4.8583 |
5.1832 |
4.0984 |
5.2695 |
3.6766 |
3.9400 |
1.8610 |
|
Maximum atom distance is 5.2695Å
between atoms H9 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
124.402 |
|
C2 |
C1 |
C3 |
113.802 |
|
C3 |
C4 |
C5 |
179.863 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.694 |
|
C1 |
C2 |
H9 |
110.644 |
|
C1 |
C2 |
H10 |
110.689 |
|
C1 |
C3 |
H11 |
117.402 |
|
C2 |
C1 |
H6 |
109.928 |
|
C2 |
C1 |
H7 |
109.925 |
|
C3 |
C1 |
H6 |
108.352 |
|
C3 |
C1 |
H7 |
108.343 |
|
C4 |
C3 |
H11 |
118.196 |
|
C4 |
C5 |
H12 |
121.051 |
|
C4 |
C5 |
H13 |
121.070 |
|
H6 |
C1 |
H7 |
106.195 |
|
H8 |
C2 |
H9 |
108.512 |
|
H8 |
C2 |
H10 |
107.694 |
|
H9 |
C2 |
H10 |
108.513 |
|
H12 |
C5 |
H13 |
117.879 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.